6-[(3-hydroxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C21H17Cl3N4O2 — CID 135544130

IUPAC6-[(3-hydroxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)c1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3cccc(O)c3)[nH]c(=O)c12
InChIInChI=1S/C21H17Cl3N4O2/c1-10(2)18-17-20(28(27-18)19-14(23)8-12(22)9-15(19)24)25-16(26-21(17)30)7-11-4-3-5-13(29)6-11/h3-6,8-10,29H,7H2,1-2H3,(H,25,26,30)
InChIKeyJRIUERCYRKBIEV-UHFFFAOYSA-N
MW463.75 g/mol
LogP5.49
Rot. Bonds4

About 6-[(3-hydroxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(3-hydroxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135544130) has the molecular formula C21H17Cl3N4O2 and a molecular weight of 463.75 g/mol. Its IUPAC name is 6-[(3-hydroxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-hydroxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135544130
Molecular FormulaC21H17Cl3N4O2
Molecular Weight463.75 g/mol
Exact Mass462.04
IUPAC Name6-[(3-hydroxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)c1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3cccc(O)c3)[nH]c(=O)c12
InChIInChI=1S/C21H17Cl3N4O2/c1-10(2)18-17-20(28(27-18)19-14(23)8-12(22)9-15(19)24)25-16(26-21(17)30)7-11-4-3-5-13(29)6-11/h3-6,8-10,29H,7H2,1-2H3,(H,25,26,30)
InChIKeyJRIUERCYRKBIEV-UHFFFAOYSA-N
XLogP5.49
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.75
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-hydroxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-hydroxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135544130) is 6-[(3-hydroxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-hydroxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-hydroxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)c1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3cccc(O)c3)[nH]c(=O)c12.
What is the InChIKey of 6-[(3-hydroxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is JRIUERCYRKBIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N4O2/c1-10(2)18-17-20(28(27-18)19-14(23)8-12(22)9-15(19)24)25-16(26-21(17)30)7-11-4-3-5-13(29)6-11/h3-6,8-10,29H,7H2,1-2H3,(H,25,26,30).
What are the key properties of 6-[(3-hydroxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(3-hydroxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 463.75 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-hydroxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135544130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).